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Telaprevir

CAT: 0931-T6190-04Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T6190-04Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
402957-28-2
Target
SARS-CoV, HCV Protease
Related Pathways
Proteases/Proteasome, Microbiology/Virology
Purity
0.9889
Bioactivity
Telaprevir (Incivek) (VX-950) is an effective inhibitor of HCV NS3-4A serine protease (IC50: 0.35 μM) .
Smiles
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Molecular Formula
C36H53N7O6
Molecular Weight
679.85
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Telaprevir

Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as an antiviral drug, a peptidomimetic and a hepatitis C protease inhibitor. It is an oligopeptide, a cyclopentapyrrole, a member of pyrazines and a member of cyclopropanes.

CAS Number402957-28-2
PubChem CID3010818
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Molecular FormulaC36H53N7O6
Molecular Weight679.8
XLogP4.2
Topological Polar Surface Area180
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count49
Formal Charge0
Complexity1240
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
InChIKey
BBAWEDCPNXPBQM-GDEBMMAJSA-N
Chemical Structure
2D Structure
2D structure of Telaprevir
CAS: 402957-28-2
CID: 3010818
Formula: C36H53N7O6
MW: 679.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight679.8
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass679.40573244
Monoisotopic Mass679.40573244
Topological Polar Surface Area180 Ų
Heavy Atom Count49
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1235-5Telaprevir

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